2-(Isopropylsulfonyl)acetonitrile

Introduction

CAS No. :	120069-21-8	MDL No. :	MFCD00051755
Formula :	C5H9NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJZQCBCJTUWIOQ-UHFFFAOYSA-N
M.W :	147.20	Pubchem ID :	2778530
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.86
TPSA :	66.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	-0.19
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	0.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.74
Solubility :	26.8 mg/ml ; 0.182 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	10.6 mg/ml ; 0.0723 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	11.7 mg/ml ; 0.0798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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